# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 12:54:26 2022
#   Inital geometry file: a 91 line input string
#   Ligand name: 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(CC(=O)Nc2cncc3ccccc23)c1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 860  860  "2-(3-chlorophenyl)-N-(isoquinolin-4-yl)acetamide"
  ligand  34  21  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_860
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 860  C1    C   CR6   0   0.144  11.0220  -1.0932  22.7962
 860  C10   C   CR66  0  -0.019   5.4072   0.9295  19.2192
 860  C11   C   CR16  0  -0.094   5.6809   0.5595  17.8824
 860  C13   C   CR16  0  -0.114   7.2997  -0.9033  18.5234
 860  C14   C   CR16  0  -0.301   5.8562   0.6334  21.5939
 860  C15   C   CR16  0  -0.239   4.8850   1.5551  21.8782
 860  C16   C   CR16  0  -0.254   4.1620   2.1924  20.8475
 860  C17   C   CR16  0  -0.296   4.4150   1.8819  19.5406
 860  C19   C   CR16  0  -0.244  12.5466   0.1664  24.1770
 860  C2    C   CH2   0  -0.693   9.6394  -1.5841  22.4861
 860  C20   C   CR16  0  -0.298  11.2648  -0.2904  23.9050
 860  C3    C   C     0   0.539   8.9172  -0.6853  21.4968
 860  C4    C   CR16  0  -0.252  12.0813  -1.4323  21.9595
 860  C5    C   CR6   0  -0.020  13.3553  -0.9678  22.2427
 860  C7    C   CR16  0  -0.229  13.6062  -0.1679  23.3468
 860  C8    C   CR6   0   0.197   7.1334  -0.6332  19.8549
 860  C9    C   CR66  0   0.216   6.1468   0.3056  20.2512
 860  N12   N   N     0  -0.403   6.5785  -0.3235  17.5417
 860  N6    N   NH1   0  -0.749   7.9234  -1.3034  20.8113
 860  O18   O   O     0  -0.445   9.1773   0.4932  21.3581
 860  CL21  CL  CL    0  -0.131  14.6673  -1.4030  21.1939
 860  H2    H   HCR6  0   0.274   8.0489  -1.6228  18.2113
 860  H3    H   HCR6  0   0.259   6.3869   0.1443  22.3991
 860  H4    H   HCR6  0   0.268   4.6643   1.7989  22.9093
 860  H5    H   HCR6  0   0.266   3.4021   2.9204  21.0989
 860  H6    H   HCR6  0   0.264   3.8597   2.3547  18.7397
 860  H7    H   HCR6  0   0.266  12.7275   0.7882  25.0439
 860  H8    H   HCH2  0   0.308   9.0343  -1.6055  23.3978
 860  H9    H   HCH2  0   0.288   9.6684  -2.6112  22.1154
 860  H10   H   HCR6  0   0.257  10.4486  -0.0257  24.5656
 860  H11   H   HCR6  0   0.274  11.9102  -2.0617  21.0948
 860  H12   H   HCR6  0   0.277  14.6070   0.1834  23.5583
 860  H13   H   HNH1  0   0.414   7.8294  -2.3053  20.8858
 860  H1    H   HCR6  0   0.271   5.1150   1.0284  17.0821

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 860  N12   C11  aromatic  1.304  0.020  1.304
 860  N12   C13  aromatic  1.349  0.020  1.349
 860  C11   C10  aromatic  1.414  0.020  1.414
 860  C13   C8   aromatic  1.369  0.020  1.369
 860  C10   C17  aromatic  1.412  0.020  1.412
 860  C10   C9   aromatic  1.415  0.020  1.415
 860  C17   C16  aromatic  1.367  0.020  1.367
 860  C8    C9   aromatic  1.418  0.020  1.418
 860  C8    N6   single    1.410  0.020  1.410
 860  C9    C14  aromatic  1.412  0.020  1.412
 860  C16   C15  aromatic  1.411  0.020  1.411
 860  N6    C3   single    1.356  0.020  1.356
 860  O18   C3   double    1.215  0.020  1.215
 860  C3    C2   single    1.519  0.020  1.519
 860  CL21  C5   single    1.735  0.020  1.735
 860  C14   C15  aromatic  1.369  0.020  1.369
 860  C4    C5   aromatic  1.385  0.020  1.385
 860  C4    C1   aromatic  1.392  0.020  1.392
 860  C5    C7   aromatic  1.386  0.020  1.386
 860  C2    C1   single    1.500  0.020  1.500
 860  C1    C20  aromatic  1.390  0.020  1.390
 860  C7    C19  aromatic  1.387  0.020  1.387
 860  C20   C19  aromatic  1.388  0.020  1.388
 860  C11   H1   single    0.930  0.020  1.080
 860  C13   H2   single    0.930  0.020  1.080
 860  C14   H3   single    0.930  0.020  1.080
 860  C15   H4   single    0.930  0.020  1.080
 860  C16   H5   single    0.930  0.020  1.080
 860  C17   H6   single    0.930  0.020  1.080
 860  C19   H7   single    0.930  0.020  1.080
 860  C2    H8   single    0.970  0.020  1.090
 860  C2    H9   single    0.970  0.020  1.090
 860  C20   H10  single    0.930  0.020  1.080
 860  C4    H11  single    0.930  0.020  1.080
 860  C7    H12  single    0.930  0.020  1.080
 860  N6    H13  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 860  C4    C1   C20  119.16  3.000
 860  C20   C1   C2   121.00  3.000
 860  C4    C1   C2   119.84  3.000
 860  C9    C10  C17  119.91  3.000
 860  C9    C10  C11  118.24  3.000
 860  C17   C10  C11  121.84  3.000
 860  H1    C11  N12  117.26  3.000
 860  H1    C11  C10  118.86  3.000
 860  N12   C11  C10  123.87  3.000
 860  H2    C13  N12  116.43  3.000
 860  H2    C13  C8   119.66  3.000
 860  N12   C13  C8   123.92  3.000
 860  H3    C14  C9   120.13  3.000
 860  H3    C14  C15  119.88  3.000
 860  C9    C14  C15  119.98  3.000
 860  H4    C15  C16  119.32  3.000
 860  H4    C15  C14  119.62  3.000
 860  C16   C15  C14  121.06  3.000
 860  H5    C16  C17  120.33  3.000
 860  H5    C16  C15  119.61  3.000
 860  C17   C16  C15  120.06  3.000
 860  H6    C17  C16  120.86  3.000
 860  H6    C17  C10  119.09  3.000
 860  C16   C17  C10  120.05  3.000
 860  H7    C19  C7   119.36  3.000
 860  H7    C19  C20  120.04  3.000
 860  C7    C19  C20  120.60  3.000
 860  H9    C2   H8   106.20  3.000
 860  H9    C2   C3   110.36  3.000
 860  H8    C2   C3   106.93  3.000
 860  H9    C2   C1   110.70  3.000
 860  H8    C2   C1   110.11  3.000
 860  C3    C2   C1   112.29  3.000
 860  H10   C20  C19  119.75  3.000
 860  H10   C20  C1   119.74  3.000
 860  C19   C20  C1   120.51  3.000
 860  O18   C3   N6   122.77  3.000
 860  O18   C3   C2   123.13  3.000
 860  N6    C3   C2   114.06  3.000
 860  H11   C4   C5   120.22  3.000
 860  H11   C4   C1   120.09  3.000
 860  C5    C4   C1   119.69  3.000
 860  CL21  C5   C7   119.29  3.000
 860  C7    C5   C4   121.52  3.000
 860  CL21  C5   C4   119.19  3.000
 860  H12   C7   C5   120.71  3.000
 860  H12   C7   C19  120.77  3.000
 860  C5    C7   C19  118.52  3.000
 860  N6    C8   C9   120.99  3.000
 860  N6    C8   C13  119.86  3.000
 860  C9    C8   C13  119.14  3.000
 860  C8    C9   C14  124.22  3.000
 860  C14   C9   C10  118.92  3.000
 860  C8    C9   C10  116.85  3.000
 860  C13   N12  C11  117.96  3.000
 860  H13   N6   C8   118.02  3.000
 860  H13   N6   C3   118.92  3.000
 860  C8    N6   C3   122.46  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 860  CONST_01  C7    C5   C4   C1      0.00   0.0  0
 860  CONST_02  C7    C19  C20  C1      0.00   0.0  0
 860  CONST_03  C13   N12  C11  C10     0.00   0.0  0
 860  CONST_04  C15   C16  C17  C10     0.00   0.0  0
 860  CONST_05  C13   C8   C9   C10     0.00   0.0  0
 860  CONST_06  C15   C14  C9   C10     0.00   0.0  0
 860  CONST_07  C8    C13  N12  C11     0.00   0.0  0
 860  CONST_08  C16   C17  C10  C11   180.00   0.0  0
 860  CONST_09  C8    C9   C10  C11     0.00   0.0  0
 860  CONST_10  C14   C9   C10  C11   180.00   0.0  0
 860  CONST_11  C14   C9   C8   C13   180.00   0.0  0
 860  CONST_12  C17   C10  C9   C14     0.00   0.0  0
 860  CONST_13  C17   C16  C15  C14     0.00   0.0  0
 860  CONST_14  C8    C9   C14  C15   180.00   0.0  0
 860  CONST_15  C9    C10  C17  C16     0.00   0.0  0
 860  CONST_16  C9    C14  C15  C16     0.00   0.0  0
 860  CONST_17  N12   C11  C10  C17   180.00   0.0  0
 860  CONST_18  C8    C9   C10  C17   180.00   0.0  0
 860  CONST_19  C4    C5   C7   C19     0.00   0.0  0
 860  CONST_20  C4    C1   C20  C19     0.00   0.0  0
 860  CONST_21  C5    C4   C1   C20     0.00   0.0  0
 860  CONST_22  C5    C7   C19  C20     0.00   0.0  0
 860  CONST_23  N12   C11  C10  C9      0.00   0.0  0
 860  CONST_24  N12   C13  C8   C9      0.00   0.0  0
 860  CONST_25  CL21  C5   C4   C1    180.00   0.0  0
 860  CONST_26  N6    C8   C9   C10   180.00   0.0  0
 860  CONST_27  N6    C8   C9   C14     0.00   0.0  0
 860  CONST_28  CL21  C5   C7   C19   180.00   0.0  0
 860  CONST_29  C2    C1   C20  C19   180.00   0.0  0
 860  CONST_30  C5    C4   C1   C2    180.00   0.0  0
 860  CONST_31  N6    C8   C13  N12   180.00   0.0  0
 860  CONST_32  H7    C19  C20  C1    180.00   0.0  0
 860  CONST_33  H5    C16  C17  C10   180.00   0.0  0
 860  CONST_34  H3    C14  C9   C10   180.00   0.0  0
 860  CONST_35  H2    C13  N12  C11   180.00   0.0  0
 860  CONST_36  H6    C17  C10  C11     0.00   0.0  0
 860  CONST_37  H1    C11  N12  C13   180.00   0.0  0
 860  CONST_38  H5    C16  C15  C14   180.00   0.0  0
 860  CONST_39  H6    C17  C16  C15   180.00   0.0  0
 860  CONST_40  H3    C14  C15  C16   180.00   0.0  0
 860  CONST_41  H1    C11  C10  C17     0.00   0.0  0
 860  CONST_42  H4    C15  C16  C17   180.00   0.0  0
 860  CONST_43  H11   C4   C1   C20   180.00   0.0  0
 860  CONST_44  H12   C7   C19  C20   180.00   0.0  0
 860  CONST_45  H12   C7   C5   C4    180.00   0.0  0
 860  CONST_46  H10   C20  C1   C4    180.00   0.0  0
 860  CONST_47  H7    C19  C7   C5    180.00   0.0  0
 860  CONST_48  H11   C4   C5   C7    180.00   0.0  0
 860  CONST_49  H10   C20  C19  C7    180.00   0.0  0
 860  CONST_50  H3    C14  C9   C8      0.00   0.0  0
 860  CONST_51  H1    C11  C10  C9    180.00   0.0  0
 860  CONST_52  H6    C17  C10  C9    180.00   0.0  0
 860  CONST_53  H2    C13  C8   C9    180.00   0.0  0
 860  CONST_54  H4    C15  C14  C9    180.00   0.0  0
 860  CONST_59  C8    N6   C3   C2    180.00   0.0  0
 860  CONST_60  O18   C3   N6   C8      0.00   0.0  0
 860  CONST_61  H13   N6   C3   C2      0.00   0.0  0
 860  CONST_62  H13   N6   C3   O18   180.00   0.0  0
 860  Var_01    C3    C2   C1   C20    94.73  30.0  2
 860  Var_02    C4    C1   C2   C3    -84.69  30.0  2
 860  Var_03    H8    C2   C1   C20   -24.30  30.0  2
 860  Var_04    H9    C2   C1   C20  -141.43  30.0  2
 860  Var_05    H8    C2   C1   C4    156.29  30.0  2
 860  Var_06    H9    C2   C1   C4     39.15  30.0  2
 860  Var_07    N6    C3   C2   C1    156.47  30.0  1
 860  Var_08    O18   C3   C2   C1    -25.63  30.0  1
 860  Var_09    H8    C2   C3   N6    -82.65  30.0  3
 860  Var_10    H9    C2   C3   N6     32.44  30.0  3
 860  Var_11    H8    C2   C3   O18    95.25  30.0  3
 860  Var_12    H9    C2   C3   O18  -149.66  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 860  plan-1  C1    0.020
 860  plan-1  C19   0.020
 860  plan-1  C2    0.020
 860  plan-1  C20   0.020
 860  plan-1  C4    0.020
 860  plan-1  C5    0.020
 860  plan-1  C7    0.020
 860  plan-1  CL21  0.020
 860  plan-1  H7    0.020
 860  plan-1  H10   0.020
 860  plan-1  H11   0.020
 860  plan-1  H12   0.020
 860  plan-2  C10   0.020
 860  plan-2  C11   0.020
 860  plan-2  C13   0.020
 860  plan-2  C14   0.020
 860  plan-2  C15   0.020
 860  plan-2  C16   0.020
 860  plan-2  C17   0.020
 860  plan-2  C8    0.020
 860  plan-2  C9    0.020
 860  plan-2  N12   0.020
 860  plan-2  N6    0.020
 860  plan-2  H2    0.020
 860  plan-2  H3    0.020
 860  plan-2  H4    0.020
 860  plan-2  H5    0.020
 860  plan-2  H6    0.020
 860  plan-2  H1    0.020
 860  plan-3  C2    0.020
 860  plan-3  C3    0.020
 860  plan-3  C8    0.020
 860  plan-3  N6    0.020
 860  plan-3  O18   0.020
 860  plan-3  H13   0.020

